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We have studied processes of gold ion implantation in polyethylene (PE) by theoretical chemistry methods. Car-Parrinello molecular dynamics (CPMD) simulations of collisions and following chemical kinetics considerations lead to the conclusion that chemical bonds between gold atoms and PE chains are formed. We have identified and characterized by a DFT method various stable structures with C-Au, C-Au-C, C-Au-H and C-AuH types of chemical bonds. The binding energies (BE) of C-Au bonds are as high as 227 kJ mol and the bond analysis reveals a covalent bonding character. For the experimental detection of these structures in gold implanted PE, we predicted characteristic infra-red (IR) frequencies. The C-Au stretching vibrational modes lie around 500 cm. Other characteristic frequencies lie in a band between 730 cm and 1500 cm.

Thin films of titanium oxides, titanium oxynitrides and titanium nitrides were deposited on glass substrates by the methods of direct current (DC) and pulsed magnetron sputtering and cathodic arc evaporation. Phase analysis of the deposited films by X-ray diffraction (XRD) and Fourier-transform infrared spectroscopy (FT-IR) showed the presence of phases with various Ti oxidative states, which indicated a high concentration of oxygen vacancies. The films morphology was investigated by scanning electron microscopy (SEM). Investigations of the films wettability, either with water or ethylene glycol, showed that it depends directly on the concentration of oxygen vacancies. The wettability mechanism was particularly discussed.